Kersti Hermansson

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The structure of the hydrated calcium(II) ion in aqueous solution has been studied by means of extended X-ray absorption fine structure spectroscopy (EXAFS), large-angle X-ray scattering (LAXS), and molecular dynamics (MD) methods. The EXAFS data displayed a broad and asymmetric distribution of the Ca-O bond distances with the centroid at 2.46(2) A. LAXS(More)
The O-polysaccharide from Vibrio cholerae O:5 has been investigated, using NMR spectroscopy as the main method. Fast atom bombardment mass spectrometry (FABMS) studies of fragments obtained on treatment with anhydrous hydrogen fluoride or methanolic hydrogen chloride gave further structural information. Some structural features were also determined by(More)
The atomic and electronic structure of (111), (110), and (100) surfaces of ceria (CeO2) were studied using density-functional theory within the generalized gradient approximation. Both stoichiometric surfaces and surfaces with oxygen vacancies (unreduced and reduced surfaces, respectively) have been examined. It is found that the (111) surface is the most(More)
Several oligosaccharides from human milk, containing vicinally branched residues, have been analysed with respect to induced NMR chemical shift changes that originate from the branching. Two types of branching were investigated: (i) linear oligosaccharides with a 2-linked residue, which thus becomes vicinally 1,2-disubstituted, and (ii) oligosaccharides(More)
Molecular dynamics and electric field strength simulations are performed in order to quantify the structural, dynamic, and vibrational properties of non-H-bonded (dangling) OH groups in the hydration shell of neopentane, as well as in bulk water. The results are found to be in good agreement with the experimentally observed high-frequency (∼3660 cm(-1)) OH(More)
We examine the real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO(2) (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals. The four nearest neighbor Ce ions always relax outwards, with those not carrying(More)
The O-specific polysaccharide component of the lipopolysaccharide produced by Fusobacterium necrophorum is of the teichoic acid type, with repeating units connected by phosphoric diester linkages. Dephosphorylation of the polysaccharide by treatment with aqueous hydrogen fluoride yielded a carbohydrate composed of a trisaccharide linked to an acidic(More)
1. INTRODUCTION Zinc oxide is used in nanoparticle applications, for instance in mesoporous metal oxide electrodes and as a component in dye-sensitized solar cells. It has shown great potential in the production of self-assembled nanostructures for use in functional nano devices, e.g. gas sensors. 1,2 ZnO or ZnO-containing compounds catalyze a number of(More)
We propose a resolution to the puzzle presented by the surface defects observed with STM at the (111) surface facet of CeO 2 single crystals. In the seminal paper of Esch et al. [Science 309, 752 (2005)] they were identified with oxygen vacancies, but the observed behavior of these defects is inconsistent with the results of density functional theory (DFT)(More)
The capsular polysaccharide from Aerococcus viridans var. homari has been investigated, using n.m.r. spectroscopy, methylation analysis, and specific degradations as the main methods. The polysaccharide is composed of tetrasaccharide repeating-units having the following structure. (Formula; see text) In this structure, D-QuiN stands for(More)